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Sn(PO3)4

Alexandria ALEX

Alex-ID: agm005282408 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Sn(PO3)4
Alex-ID
agm005282408
Elements
3
Sites
34
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
461.91
ų
Cell a
7.4104
Å
Cell b
7.4104
Å
Cell c
10.0731
Å
α angle
68.22
°
β angle
68.22
°
γ angle
69.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn(PO3)4
Sn
2.00 · 5.9%
P
8.00 · 23.5%
O
24.00 · 70.6%

Energy & Stability

Energy above hull
0.0305
eV/atom
Formation energy
-2.4624
eV/atom
Corrected total energy
-254.0026
eV
Raw total energy
-237.1476
eV

Electronic Structure

Indirect band gap
2.6873
eV
Direct band gap
2.7352
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_11_spg15

Decomposition

SnP2O7 P2O5

Computed at

2022-12-13 06:07:33.799853

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005282408).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005282408
data_agm005282408
_cell_length_a     7.41040
_cell_length_b     7.41040
_cell_length_c     10.07312
_cell_angle_alpha  68.22252
_cell_angle_beta   68.22252
_cell_angle_gamma  69.33156
_cell_volume       461.90896
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Sn2 Sn 0.00000 0.50000 0.50000 1.00000
  P1 P 0.73308 0.25397 0.47277 1.00000
  P2 P 0.74603 0.26692 0.02723 1.00000
  P3 P 0.68485 0.67225 0.80848 1.00000
  P4 P 0.25397 0.73308 0.97277 1.00000
  P5 P 0.26692 0.74603 0.52723 1.00000
  P6 P 0.32775 0.31515 0.69152 1.00000
  P7 P 0.67225 0.68485 0.30848 1.00000
  P8 P 0.31515 0.32775 0.19152 1.00000
  O1 O 0.66018 0.46084 0.34609 1.00000
  O2 O 0.20869 0.34045 0.34863 1.00000
  O3 O 0.79131 0.65955 0.65137 1.00000
  O4 O 0.80585 0.32460 0.56634 1.00000
  O5 O 0.32460 0.80585 0.06634 1.00000
  O6 O 0.46084 0.66018 0.84609 1.00000
  O7 O 0.31324 0.13856 0.16562 1.00000
  O8 O 0.21418 0.51518 0.07784 1.00000
  O9 O 0.51518 0.21418 0.57784 1.00000
  O10 O 0.08856 0.85090 0.90759 1.00000
  O11 O 0.33982 0.53916 0.65391 1.00000
  O12 O 0.34045 0.20869 0.84863 1.00000
  O13 O 0.86144 0.68676 0.33438 1.00000
  O14 O 0.14910 0.91144 0.59241 1.00000
  O15 O 0.85090 0.08856 0.40759 1.00000
  O16 O 0.67540 0.19415 0.93366 1.00000
  O17 O 0.65955 0.79131 0.15137 1.00000
  O18 O 0.19415 0.67540 0.43366 1.00000
  O19 O 0.91144 0.14910 0.09241 1.00000
  O20 O 0.48482 0.78582 0.42216 1.00000
  O21 O 0.78582 0.48482 0.92216 1.00000
  O22 O 0.68676 0.86144 0.83438 1.00000
  O23 O 0.53916 0.33982 0.15391 1.00000
  O24 O 0.13856 0.31324 0.66562 1.00000
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